3-(2-chloropropanoyl)-1-cyclohexylurea

• ChemBase ID: 232024
• Molecular Formular: C10H17ClN2O2
• Molecular Mass: 232.70718
• Monoisotopic Mass: 232.09785547
• SMILES: N(C(=O)NC1CCCCC1)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)NC(=O)NC1CCCCC1)Cl
• InChI: InChI=1S/C10H17ClN2O2/c1-7(11)9(14)13-10(15)12-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
• InChIKey: OQFYKJXOOAHKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanoyl)-1-cyclohexylurea
• IUPAC Traditional name: 3-(2-chloropropanoyl)-1-cyclohexylurea
• Synonyms: 1-(2-Chloro-propionyl)-3-cyclohexyl-urea

Database IDs

• MDL Number: MFCD03987299
• PubChem SID: 164287934
• PubChem CID: 3827198

CALCULATED PROPERTIES

• Acid pKa: 10.4561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7538244
• LogD (pH = 7.4): 1.753452
• Log P: 1.7538291
• Molar Refractivity: 57.8665 cm^3
• Polarizability: 22.73995 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100°C
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%